2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propan-1-amine

• ChemBase ID: 238007
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)C(CN)C
• Canonical SMILES: NCC(n1cnc2c1cc(C)c(c2)C)C
• InChI: InChI=1S/C12H17N3/c1-8-4-11-12(5-9(8)2)15(7-14-11)10(3)6-13/h4-5,7,10H,6,13H2,1-3H3
• InChIKey: GLJIVELIZIMWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propan-1-amine
• IUPAC Traditional name: 2-(5,6-dimethyl-1,3-benzodiazol-1-yl)propan-1-amine
• Synonyms: 2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propan-1-amine

Database IDs

• MDL Number: MFCD16077513
• PubChem SID: 164293917
• PubChem CID: 61691269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4673566
• LogD (pH = 7.4): -0.14148769
• Log P: 2.129614
• Molar Refractivity: 62.3162 cm^3
• Polarizability: 25.19861 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.085

Product Information

• Purity: 95%